JG2

7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol

Created:2011-11-02
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count17
2D diagram of JG2

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Chemical Component Summary

Name7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
Synonyms7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
Systematic Name (OpenEye OEToolkits)7-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptane-1,1-diol
FormulaC20 H23 N3 O3
Molecular Weight353.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
SMILESCACTVS3.370OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
Canonical SMILESCACTVS3.370 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
InChIInChI1.03 InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2
InChIKeyInChI1.03 KSJFCWCEVWDLIS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53488412